sodium 2-carboxy-4-chloro-5-methylbenzoate

C9H6ClNaO4 — CID 169225016

IUPACsodium 2-carboxy-4-chloro-5-methylbenzoate
SMILESCc1cc(C(=O)[O-])c(C(=O)O)cc1Cl.[Na+]
InChIInChI=1S/C9H7ClO4.Na/c1-4-2-5(8(11)12)6(9(13)14)3-7(4)10;/h2-3H,1H3,(H,11,12)(H,13,14);/q;+1/p-1
InChIKeyALFJOXKNTOJWIJ-UHFFFAOYSA-M
MW236.59 g/mol
LogP-2.29
Rot. Bonds2

About sodium 2-carboxy-4-chloro-5-methylbenzoate

sodium 2-carboxy-4-chloro-5-methylbenzoate (PubChem CID 169225016) has the molecular formula C9H6ClNaO4 and a molecular weight of 236.59 g/mol. Its IUPAC name is sodium 2-carboxy-4-chloro-5-methylbenzoate.

Molecular Properties

Compound Namesodium 2-carboxy-4-chloro-5-methylbenzoate
PubChem CID169225016
Molecular FormulaC9H6ClNaO4
Molecular Weight236.59 g/mol
Exact Mass235.99
IUPAC Namesodium 2-carboxy-4-chloro-5-methylbenzoate
SMILESCc1cc(C(=O)[O-])c(C(=O)O)cc1Cl.[Na+]
InChIInChI=1S/C9H7ClO4.Na/c1-4-2-5(8(11)12)6(9(13)14)3-7(4)10;/h2-3H,1H3,(H,11,12)(H,13,14);/q;+1/p-1
InChIKeyALFJOXKNTOJWIJ-UHFFFAOYSA-M
XLogP-2.29
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.59
LogP ≤ 5-2.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 4-chloro-2,5-dimethylbenzoate
CID 141218473
sodium 2,4,5-tricarboxybenzoate
CID 100958061
2,4-dichloro-5-methylbenzoic acid;ethane
CID 145266813
bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
CID 5246120
2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium
CID 139077153
5-chloro-2-ethenyl-4-methylbenzoic acid
CID 130591320
5-chloro-2,4-dihydroxy-3-methylbenzoic acid
CID 22169093
3-chloro-2,4-dihydroxy-5-methylbenzoic acid
CID 84776985
pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate
CID 173357348
bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium)
CID 139060511
5-chloro-2,4-dimethylbenzoyl chloride
CID 82633624
sodium 2,3,4,5-tetramethylbenzoate
CID 139724708

Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-4-chloro-5-methylbenzoate?
The IUPAC name of sodium 2-carboxy-4-chloro-5-methylbenzoate (CID 169225016) is sodium 2-carboxy-4-chloro-5-methylbenzoate.
What is the SMILES notation for sodium 2-carboxy-4-chloro-5-methylbenzoate?
The canonical SMILES for sodium 2-carboxy-4-chloro-5-methylbenzoate is Cc1cc(C(=O)[O-])c(C(=O)O)cc1Cl.[Na+].
What is the InChIKey of sodium 2-carboxy-4-chloro-5-methylbenzoate?
The InChIKey is ALFJOXKNTOJWIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7ClO4.Na/c1-4-2-5(8(11)12)6(9(13)14)3-7(4)10;/h2-3H,1H3,(H,11,12)(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-4-chloro-5-methylbenzoate?
sodium 2-carboxy-4-chloro-5-methylbenzoate has a molecular weight of 236.59 g/mol, XLogP of -2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-4-chloro-5-methylbenzoate is sourced from PubChem (CID 169225016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).